Chlorocyanoacetylene
- Formula: C3ClN
- Molecular weight: 85.492
- IUPAC Standard InChI: InChI=1S/C3ClN/c4-2-1-3-5
- IUPAC Standard InChIKey: XJKVOBGMBLGZQB-UHFFFAOYSA-N
- CAS Registry Number: 2003-31-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Options:
Gas phase ion energetics data
Go To: Top, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.8 | PIPECO | Kuhn, Maier, et al., 1984 | LBLHLM |
| 10.95 ± 0.02 | PE | Bieri, Heilbronner, et al., 1979 | LLK |
| 10.95 ± 0.02 | PIPECO | Kuhn, Maier, et al., 1984 | Vertical value; LBLHLM |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Takehiko Shimanouchi
Symmetry: Cxν Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| σ+ | 1 | CN str | 2297 | C | 2297 VS | gas | 2290 VS p | solid solid | ||
| σ+ | 2 | C≡C str | 2194 | B | 2194 W | gas | 2196 M p | solid solid | ||
| σ+ | 3 | C-C str | 1093 | C | 1093 S | gas | 1103 W p | solid solid | ||
| σ+ | 4 | CCl str | 527 | B | 527 M | gas | 530 M p | solid solid | ||
| π | 5 | CCN bend | 483 | B | 483 S | gas | 487 S | solid solid | ||
| π | 6 | CCC bend | 333 | C | 333 M | gas | 338 M | solid solid | ||
| π | 7 | CCCl bend | 145 | D | gas | 145 VW | solid solid | |||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| p | Polarized |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
References
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Kuhn, Maier, et al., 1984
Kuhn, R.; Maier, J.P.; Thommen, F.,
Photoelectron-photoion coincidence studies of the A and B excited electronic states of X-C≡C-C≡CN+, X = CH3, CD3, Cl, Br, I,
J. Electron Spectrosc. Relat. Phenom., 1984, 34, 253. [all data]
Bieri, Heilbronner, et al., 1979
Bieri, G.; Heilbronner, E.; Hornung, V.; Kloster-Jensen, E.; Maier, J.P.; Thommen, F.; von Niessen, W.,
Electronic states of substituted haloacetylene and cyanoacetylene radical cations,
Chem. Phys., 1979, 36, 1. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume II,
J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.